(2S,4R)-4-(dimethylamino)-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 698194
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2[nH]c(cc2)c2ccccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1ccc([nH]1)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C18H21N3O3/c1-20(2)13-10-16(18(23)24)21(11-13)17(22)15-9-8-14(19-15)12-6-4-3-5-7-12/h3-9,13,16,19H,10-11H2,1-2H3,(H,23,24)/t13-,16+/m1/s1
• InChIKey: GZJJSVPZTBZJJK-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-(5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6266954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2392544
• LogD (pH = 7.4): -1.2462271
• Log P: -1.2363133
• Molar Refractivity: 90.9954 cm^3
• Polarizability: 36.007057 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -2.81
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4